[molpro-user] Problem with Molpro 2002.6 parallel build 64-bit on Opteron (amd64) and P4/Xeon (em64t) platforms using PGI 6.1-2 compilers
Shenggang Li
shenggangli at gmail.com
Mon Feb 20 18:48:25 GMT 2006
Hi, I have been trying to build a parallel version of 64-bit Molpro
2002.6-109. We used the PGI compilers and I have tried version 6.0-8
as well as version 6.1-2. I closely followed the instructions on the
PGI website (http://www.pgroup.com/resources/molpro/molpro2002.6_pgi61_64_parallel.htm),
as they seem to be able to successfully run all the test jobs. On the
Opteron system, we have Fedora Core 2 and I used the acml library came
with the PGI compilers. On the P4 system, we have SUSE 9.3
Professional and I didn't use any additional blas/lapack libraries.
The Xeon system is similar to the P4 system, except we have RedHat
Enterprise 3. Regardless of these particular settings and the version
of the compilers used (6.0-8 or 6.1-2), I got the same problem, that
is, the test job c2h4_ksfreq.test always stuck in the middle of
execution when running in parallel. All the other test jobs finish
successfully (I did "make test") and all the test jobs run correctly
in a serial execution. In the following, I shall include a portion of
the uncompleted output file for the c2h4_ksfreq.test job, as well as
the CONFIG file on the different platforms. I built GA and MOLPRO
both with TCGMSG and MPI. I used MPICH-1.2.7p1 for the MPI. GA 3.4b
had to be used instead of GA 3.3.3 in all cases.
Any suggestions will be very helpful to us! Thank you very much!
For MPICH-1.2.7p1 build:
setenv CFLAGS -fast
setenv CXXFLAGS -fast
setenv FFLAGS -fast
setenv F90FLAGS -fast
setenv LDFLAGS -fast
setenv OPTFLAGS -fast
setenv CC pgcc
setenv CXX pgCC
setenv F90 pgf90
setenv FC pgf77
setenv CPP "pgCC -E"
./configure --prefix=mpi-install-dir -rsh=ssh or rsh
make
make install
For GA 3.4b with TCGMSG
make TARGET=LINUX64 CC=pgcc FC=pgf90 COPT=-fastsse FOPT=-fastsse
For GA 3.4b with MPI
make TARGET=LINUX64 MPI_INCLUDE=mpi-install-dir/include
MPI_LIB=mpi-install-dir/lib LIBMPI=-lmpich FC=pgf90 CC=pgcc
COPT=-fastsse FOPT=-fastsse USE_MPI=yes
For MOLPRO with TCGMSG
# MOLPRO CONFIG generated at Sun Feb 19 22:08:33 CST 2006 with version 2002.6
# for host n1, architecture unix unix-i8 unix-linux
unix-linux-x86_64
#
# insert additional hosts before n1 in above line, if desired
#
ARCHITECTURE="unix unix-i8 unix-linux unix-linux-x86_64 mpp"
# Compilers ..
CC="cc -Dpgf90 -DI64 -m64"
FC="/usr/local/share/pgi/linux86-64/6.1/bin/pgf90 -pc 64 -i8 -Mcache_align"
F90="/usr/local/share/pgi/linux86-64/6.1/bin/pgf90 -pc 64 -i8 -Mcache_align"
# compiler command to be used only when linking molpro.exe .. eg mpxlf on IBM SP
LINKFC="/usr/local/share/pgi/linux86-64/6.1/bin/pgf90 -pc 64 -i8 -fastsse"
YACC="bison -b y"
ARFLAGS="-r"
# C defines
# nb SEEK is disk seek speed in seconds
# SPEED is disk transfer rate in 8 bytes/second
# compiler optimisation
COPT="-O3"
FOPT="-fastsse"
# compiler explicit no optimisation
CDEF="-DSEEK=.001 -DSPEED=200000 -DLARGEFILES -DZLIB
-DHAVE_INTTYPES_H -DMA_ALLOC -DMOLPROC_PAR"
CNOPT=" "
COPT1="-O1"
COPT2="-O2"
FNOPT=" "
FOPT1="-O1"
FOPT2="-O2"
FOPT3="-O3"
# compiler debug flag
CDEBUG="-g"
FDEBUG="-g"
# static variables
FSTATIC=" "
# 64-bit integers
FI64=" "
# profiling
FPROFILE="-p"
CPROFILE="-p"
# additional pre-processor flags
FTCFLAGS="mpp eaf lapack blas1 blas2 blas3"
# additional directories to be compiled in mpp case
MPPDIR="mpp"
# additional libraries and link options
LIBS=" -lz"
LINKOPT="-g77libs"
# non-standard location of system libraries
LIBDIR="/usr/local/src/ga/g-3.4b-tcgmsg-pgi-6.1-2-linux64/lib/LINUX64"
# GKS X-windows library
GKSLIB="-lgks0"
# BLAS library
BLASLIB="-lacml"
# LAPACK library
LAPACKLIB=""
# MPP?
MPP="1"
MPPX="0"
WRAPPER="/usr/local/src/ga/g-3.4b-tcgmsg-pgi-6.1-2-linux64/tcgmsg/ipcv4.0/parallel"
USE_MPI=""
USE_LAPI=""
USE_MYRINET=""
MPI_LIB=""
MPPNAME="tcgmsg"
ARCHNAME="amd64"
MPITYPE=""
MPIBASEDIR=""
MYRINET_LIB=""
MYRINET_LINKPARS="-lpthread"
MPIGM_FORMAT="0"
USE_GIO="0"
# files in src/ to be compiled without optimization
F77VERSION="pgf90 6.1-2 64-bit target on x86-64 Linux "
NO_OPT="util/iow.f util/displace.f dft/dftigrad.f ccsd/uccsd.f"
F_OPT1="casvb/symut_cvb.f casvb/ci_cvb.f seward/qzit.f"
F_OPT2=" "
F_OPT3=" "
C_OPT1=" "
C_OPT2=" "
# ranlib command (if not needed, true)
RANLIB="true"
# ls command to get user and group
LSFULL="ls -l"
# cp -p if it exists, else cp
CP="cp -p"
# tar command
TAR="tar"
# awk command
AWK="awk"
# strip command
STRIP="strip"
# installation directories
INSTBIN="/usr/local/share/molpro-2002.6/pgi-6.1-i8-tcgmsg/bin"
INSTLIB="/usr/local/share/molpro-2002.6/pgi-6.1-i8-tcgmsg/lib"
INSTHTML=""
INSTCGI=""
# makedepend configuration
MAKEDEPEND_OPTIONS=""
MODULE_SUFFIX="mod"
# non-default libraries
LIBDIR_tcgmsg=/usr/local/src/ga/g-3.4b-tcgmsg-pgi-6.1-2-linux64/lib/LINUX64
BLASLIB_amd64="-lacml"
WRAPPER_tcgmsg=/usr/local/src/ga/g-3.4b-tcgmsg-pgi-6.1-2-linux64/tcgmsg/ipcv4.0/parallel
PARSE=parse-x86_64-unknown-linux-gnu-i8.o.gz
LICENCE_KEY=
For MOLPRO with MPI
# MOLPRO CONFIG generated at Sun Feb 19 23:38:09 CST 2006 with version 2002.6
# for host n1, architecture unix unix-i8 unix-linux
unix-linux-x86_64
#
# insert additional hosts before n1 in above line, if desired
#
ARCHITECTURE="unix unix-i8 unix-linux unix-linux-x86_64 mpp"
# Compilers ..
CC="cc -Dpgf90 -DI64 -m64"
FC="/usr/local/share/pgi/linux86-64/6.1/bin/pgf90 -pc 64 -i8 -Mcache_align"
F90="/usr/local/share/pgi/linux86-64/6.1/bin/pgf90 -pc 64 -i8 -Mcache_align"
# compiler command to be used only when linking molpro.exe .. eg mpxlf on IBM SP
LINKFC="/usr/local/share/pgi/linux86-64/6.1/bin/pgf90 -pc 64 -i8 -fastsse"
YACC="bison -b y"
ARFLAGS="-r"
# C defines
# nb SEEK is disk seek speed in seconds
# SPEED is disk transfer rate in 8 bytes/second
# compiler optimisation
COPT="-O3"
FOPT="-fastsse"
# compiler explicit no optimisation
CDEF="-DSEEK=.001 -DSPEED=200000 -DLARGEFILES -DUSE_MPI=mpich -DZLIB
-DHAVE_INTTYPES_H -DMA_ALLOC -DMOLPROC_PAR"
CNOPT=" "
COPT1="-O1"
COPT2="-O2"
FNOPT=" "
FOPT1="-O1"
FOPT2="-O2"
FOPT3="-O3"
# compiler debug flag
CDEBUG="-g"
FDEBUG="-g"
# static variables
FSTATIC=" "
# 64-bit integers
FI64=" "
# profiling
FPROFILE="-p"
CPROFILE="-p"
# additional pre-processor flags
FTCFLAGS="mpp eaf lapack blas1 blas2 blas3"
# additional directories to be compiled in mpp case
MPPDIR="mpp"
# additional libraries and link options
LIBS=" -lz"
LINKOPT="-g77libs"
# non-standard location of system libraries
LIBDIR="/usr/local/src/ga/g-3.4b-mpi-pgi-6.1-2-linux64/lib/LINUX64"
# GKS X-windows library
GKSLIB="-lgks0"
# BLAS library
BLASLIB="-lacml"
# LAPACK library
LAPACKLIB=""
# MPP?
MPP="1"
MPPX="0"
WRAPPER="/usr/local/share/mpich-1.2.7p1/pgi-6.1-2-ch_p4/bin/mpirun"
USE_MPI="1"
USE_LAPI=""
USE_MYRINET=""
MPI_LIB="-L/usr/local/share/mpich-1.2.7p1/pgi-6.1-2-ch_p4/lib -lmpich"
MPPNAME="mpi"
ARCHNAME="amd64"
MPITYPE="mpich"
MPIBASEDIR="/usr/local/share/mpich-1.2.7p1/pgi-6.1-2-ch_p4/lib/.."
MYRINET_LIB=""
MYRINET_LINKPARS="-lpthread"
MPIGM_FORMAT="0"
USE_GIO="0"
# files in src/ to be compiled without optimization
F77VERSION="pgf90 6.1-2 64-bit target on x86-64 Linux "
NO_OPT="util/iow.f util/displace.f dft/dftigrad.f ccsd/uccsd.f"
F_OPT1="casvb/symut_cvb.f casvb/ci_cvb.f seward/qzit.f"
F_OPT2=" "
F_OPT3=" "
C_OPT1=" "
C_OPT2=" "
# ranlib command (if not needed, true)
RANLIB="true"
# ls command to get user and group
LSFULL="ls -l"
# cp -p if it exists, else cp
CP="cp -p"
# tar command
TAR="tar"
# awk command
AWK="awk"
# strip command
STRIP="strip"
# installation directories
INSTBIN="/usr/local/share/molpro-2002.6/pgi-6.1-i8-mpi/bin"
INSTLIB="/usr/local/share/molpro-2002.6/pgi-6.1-i8-mpi/lib"
INSTHTML=""
INSTCGI=""
# makedepend configuration
MAKEDEPEND_OPTIONS=""
MODULE_SUFFIX="mod"
# non-default libraries
LIBDIR_mpi=/usr/local/src/ga/g-3.4b-mpi-pgi-6.1-2-linux64/lib/LINUX64
BLASLIB_amd64="-lacml"
WRAPPER_mpi=/usr/local/share/mpich-1.2.7p1/pgi-6.1-2-ch_p4/bin/mpirun
PARSE=parse-x86_64-unknown-linux-gnu-i8.o.gz
LICENCE_KEY=
Failed Test Job (c2h4_ksfreq.out) in parallel test (I rerun this job
and it stuck as well):
MPP nodes nproc
n5 2
ga_uses_ma=false, calling ma_init with nominal heap. Any -G option
will be ignored.
Primary working directories: /scr/sli/mp-c2h4_ksfreq
Secondary working directories: /scr/sli/mp-c2h4_ksfreq
blaslib=acml
MPP tuning parameters: Latency= 11 Microseconds, Broadcast
speed= 838 MB/sec
default implementation of scratch files=sf
Including file /usr/local/share/molpro-2002.6/pgi-6.1-i8-tcgmsg/lib/molproi.rc
***,Ethylene d2h
Including file /usr/local/share/molpro-2002.6/pgi-6.1-i8-tcgmsg/lib/molproi.rc
memory,5,m;
gthresh,energy=1.d-8
basis=vdz
geometry={
H,, 2.313654881, 1.731744523, 0.000000000
C,, 1.245730754, 0.000000000, 0.000000000
H,, -2.313654881, 1.731744523, 0.000000000
C,, -1.245730754, 0.000000000, 0.000000000
H,, -2.313654881, -1.731744523, 0.000000000
H,, 2.313654881, -1.731744523, 0.000000000
}
ks,b3lyp;accu,14
optg
e(1)=energy
prog(1)='B3LYP/AUTO'
frequencies,sym=auto
thermo,sym=d2h
print,thermo
zp(1)=zpe
h(1)=htotal
g(1)=gtotal
show,e,zp,h,g
ks,b3lyp;accu,14
e(2)=energy
prog(2)='B3LYP/NOSYM'
frequencies,sym=no
thermo,sym=d2h
print,thermo
zp(2)=zpe
h(2)=htotal
g(2)=gtotal
show,e,zp,h,g
EOLD = [-78.53301238, -78.53304605]
ZPOLD = [ 0.05062508, 0.05062519]
HOLD = [-78.47839318, -78.47842674]
GOLD = [-78.50327907, -78.50331263]
dehf=max(abs(e-eold))
dezp=max(abs(zp-zpold))
deht=max(abs(h-hold))
degt=max(abs(g-gold))
demax=max(dehf,dezp,deht,degt)
ierr=0
if(demax.gt.5.d-7) ierr=1
if(ierr.eq.0) then
table,prog,e,zp,h,g
save,test.log
title,Results for job c2h4_ccsdfreq.test
title,No errors detected. Max error: energy=$demax
else
table,prog,e,e-eold,zp,zp-zpold,h,h-hold,g,g-gold
save,test.log
title,Results for job c2h4_ccsdfreq.test
title,ERRORS DETECTED in job c2h4.test. demax=$demax
endif
Variables initialized (306), CPU time= 0.00 sec
Default parameters read. Elapsed time= 0.04 sec
Checking input...
Passed
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, University College Cardiff
Consultants Limited, 2004
Version 2002.6 linked 20 Feb 2006 02:35:30
**********************************************************************************************************************************
LABEL * ETHYLENE D2H
Linux-2.6.6-1.435.2.3smp/n5(x86_64) 64 bit mpp version
DATE: 20-Feb-06 TIME: 12:42:10
**********************************************************************************************************************************
Installed patches: absoft_opt1 absoft_quad acml alaska_ff
altix_reshape amd64_ifc_i8_blas4a
ampr blas_mkl_ia32 bug594 cardiff_doc
cardiff_driver cidps_orthp
ciexit cioccsym citation compress config_pathscale
configure_xeon
coreocc corlsi darwin_conf defbas_update
dft_orbital_hi displace4
doc_module1 doc_module2 dplace enest_dummy
erel_variables fcibig
fix956b fix_kraft1 fujitsu_conf fujitsu-ssl2
ga_conflict2 hpux1131
ia64_efc81 ia64root_check ia64_static ifc_bug
intel9b lapack_init
lapi_configure largefiles lsint lvec merge_orbdom mkl60
mkl61 mkl721cluster modelopt
molden_orbital_normalization mpp_string mpputil
multi_dens mxm_fujitsu mxmsu natorb nec_parse opteron2
opteron6 opteron_conf opteron_parse2 optg_inactive
orbdom_format parse_i686_i4_compat
parse_ia64 parse_x86_64_i4 patcher_printf pathf90
pbs_nodelist pname_intsize
posinp project_dav prop_qm pseudo_libmol2
readop_multipole_nps riblcc_inout
rpm_key scfocc scfocc2 sse2 sun_forte8 sx_updates
tran3_core_restart uncompress updui_trap_overflow
void_dlnu wrapper_makefile xlf9a
xlf_ndi2
**********************************************************************************************************************************
THRESHOLDS:
ZERO = 1.00D-12 ONEINT = 1.00D-12 TWOINT = 1.00D-11 PREFAC
= 1.00D-14 LOCALI = 1.00D-09 EORDER = 1.00D-04
ENERGY = 1.00D-08 GRADIENT= 1.00D-02 STEP = 1.00D-03
ORBITAL = 1.00D-05 CIVEC = 1.00D-05 COEFF = 1.00D-04
PRINTCI = 5.00D-02 PUNCHCI = 9.90D+01 OPTGRAD = 3.00D-04
OPTENERG= 1.00D-06 OPTSTEP = 3.00D-04 THRGRAD = 1.00D-09
COMPRESS= 1.00D-11 VARMIN = 1.00D-07
SETTING BASIS = VDZ
Variable memory set to 5000000 words, buffer space 230000 words
Using spherical harmonics
Library entry H S cc-pVDZ selected for orbital group 1
Library entry H P cc-pVDZ selected for orbital group 1
Library entry C S cc-pVDZ selected for orbital group 2
Library entry C P cc-pVDZ selected for orbital group 2
Library entry C D cc-pVDZ selected for orbital group 2
1PROGRAM * SEWARD (Integral evaluation for generally contracted
gaussian basis sets) Author: Roland Lindh, 1990
Geometry written to block 1 of record 700
Point group D2h
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 H 1.00 2.313654881 1.731744523 0.000000000
2 H 1.00 -2.313654881 1.731744523 0.000000000
3 H 1.00 -2.313654881 -1.731744523 0.000000000
4 H 1.00 2.313654881 -1.731744523 0.000000000
5 C 6.00 1.245730754 0.000000000 0.000000000
6 C 6.00 -1.245730754 0.000000000 0.000000000
Bond lengths in Bohr (Angstrom)
1--5 2.034551802 2--6 2.034551802 3--6 2.034551802 4--5
2.034551802 5--6 2.491461508
(1.076638525) (1.076638525) (1.076638525)
(1.076638525) (1.318424747)
Bond angles
1--5--4 116.67777849 1--5--6 121.66111076 2--6--3
116.67777849 2--6--5 121.66111076
3--6--5 121.66111076 4--5--6 121.66111076
NUCLEAR CHARGE: 16
NUMBER OF PRIMITIVE AOS: 82
NUMBER OF SYMMETRY AOS: 80
NUMBER OF CONTRACTIONS: 48 ( 11Ag + 11B3u + 7B2u +
7B1g + 4B1u + 4B2g + 2B3g + 2Au )
NUMBER OF CORE ORBITALS: 2 ( 1Ag + 1B3u + 0B2u +
0B1g + 0B1u + 0B2g + 0B3g + 0Au )
NUMBER OF VALENCE ORBITALS: 12 ( 3Ag + 3B3u + 2B2u +
2B1g + 1B1u + 1B2g + 0B3g + 0Au )
NUCLEAR REPULSION ENERGY 33.66445706
Eigenvalues of metric
1 0.160E-01 0.460E-01 0.881E-01 0.138E+00 0.345E+00 0.965E+00
0.106E+01 0.127E+01
2 0.367E-02 0.271E-01 0.422E-01 0.586E-01 0.118E+00 0.347E+00
0.884E+00 0.982E+00
3 0.388E-01 0.623E-01 0.146E+00 0.742E+00 0.110E+01 0.168E+01 0.401E+01
4 0.155E-01 0.254E-01 0.112E+00 0.220E+00 0.105E+01 0.112E+01 0.197E+01
5 0.191E+00 0.569E+00 0.160E+01 0.306E+01
6 0.118E+00 0.301E+00 0.486E+00 0.169E+01
7 0.509E+00 0.166E+01
8 0.359E+00 0.145E+01
Contracted 2-electron integrals neglected if value below 1.0D-12
AO integral compression algorithm 1 Integral accuracy 1.0D-12
1.573 MB (compressed) written to integral file (100.0%)
Node minimum: 0.786 MB, node maximum: 0.786 MB
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 50236. BUFFER LENGTH: 32768
NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 50236 RECORD LENGTH: 524288
Memory used in sort: 0.61 MW
SORT1 READ 165264. AND WROTE 50236. INTEGRALS IN 1
RECORDS. CPU TIME: 0.02 SEC, REAL TIME: 0.05 SEC
SORT2 READ 101266. AND WROTE 101266. INTEGRALS IN 6
RECORDS. CPU TIME: 0.00 SEC, REAL TIME: 0.02 SEC
Node minimum: 50236. Node maximum: 51030. integrals
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000
0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 18 3.00 600 500 700
960 900 950 970 1000 1100 1400
BASINP VAR GEOM
ABASIS SYMINP ZMAT AOBASIS BASIS S T
1410 1200 1210
1080 1600 129 1650 1700
V H0 H01
AOSYM SMH P2S MOLCAS OPER
PROGRAMS * TOTAL INT
CPU TIMES * 0.24 0.15
REAL TIME * 0.60 SEC
DISK USED * 9.21 MB
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
Density functional group B3LYP=B88+S+LYP+VWN
Functional: B88(Becke gradient-corrected exchange energy (1988))
Gradient terms: 1
Functional: S(Slater-Dirac exchange energy)
Gradient terms: 0
Functional: LYP(Lee-Yang-Parr gradient-corrected correlation energ)
Gradient terms: 1
Functional: VWN(Vosko-Wilk-Nusair correlation energy)
Gradient terms: 0
Exact exchange will be calculated, factor: 0.2000
Functional: B88 Factor: 0.7200
Functional: S Factor: 0.0800
Functional: LYP Factor: 0.8100
Functional: VWN Factor: 0.1900
Generate new grid on record 1800.2
79446 words reserved for DFT integration
PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W.
Meyer, H.-J. Werner, P.J. Knowles, 1993
NUMBER OF ELECTRONS: 8+ 8-
CONVERGENCE THRESHOLDS: 1.00E-07 (Density) 1.00E-09 (Energy)
MAX. NUMBER OF ITERATIONS: 60
INTERPOLATION TYPE: DIIS
INTERPOLATION STEPS: 2 (START) 1 (STEP)
LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN)
Orbital guess generated from atomic densities. Occupancy: 3 3
1 1 1 1 0 0
Molecular orbital dump at record 2100.2
ITERATION DDIFF GRAD ENERGY 2-EL.EN.
DIPOLE MOMENTS DIIS
1 0.000D+00 0.000D+00 -78.51714205 137.586387
0.000000 0.000000 0.000000 0
2 0.000D+00 0.165D-01 -78.52941711 136.453206
0.000000 0.000000 0.000000 1
3 0.428D-01 0.667D-02 -78.53117948 137.594405
0.000000 0.000000 0.000000 2
4 0.149D-01 0.340D-02 -78.53187159 137.099393
0.000000 0.000000 0.000000 3
5 0.619D-02 0.384D-03 -78.53188071 137.144463
0.000000 0.000000 0.000000 4
6 0.692D-03 0.187D-04 -78.53188073 137.146073
0.000000 0.000000 0.000000 5
7 0.377D-04 0.940D-06 -78.53188073 137.146121
0.000000 0.000000 0.000000 6
8 0.286D-05 0.347D-07 -78.53188073 137.146123
0.000000 0.000000 0.000000 4
9 0.770D-07 0.301D-08 -78.53188073 137.146122
0.000000 0.000000 0.000000 0
Final occupancy: 3 2 1 1 1 0 0 0
!RKS STATE 1.1 ENERGY -78.53188073
Nuclear energy 33.66445706
One-electron energy -170.85789532
Two-electron energy 68.57306108
SCF exchange energy -11.76351774 Factor=0.2000
Density functional -9.91150355
B88=-11.77025922 S=-10.55862883 LYP= -0.49917698 VWN= -0.98891183
Virial quotient -1.00645593
!RKS STATE 1.1 DIPOLE MOMENTS: 0.00000000 0.00000000 0.00000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 3.09 600 500 700
960 900 950 970 1000 1100 1400
BASINP VAR GEOM
ABASIS SYMINP ZMAT AOBASIS BASIS S T
1410 1200 1210
1080 1600 129 1650 1700 1800
V H0 H01
AOSYM SMH P2S MOLCAS OPER GRID
2 4 0.27 700 1000 1800 2100
GEOM BASIS GRID RHF
PROGRAMS * TOTAL KS-SCF INT
CPU TIMES * 0.71 0.47 0.15
REAL TIME * 1.13 SEC
DISK USED * 16.50 MB
SF USED * 0.00 MB
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
STARTING GEOMETRY OPTIMIZATION FOR KS-SCF
CONVERGENCE THRESHOLDS: 0.300D-03 (STEP) 0.300D-03 (GRADIENT)
0.100D-05 (ENERGY)
MAX. NUMBER OF STEPS: 50
*** Long output written to logfile /home/sli/molpro/c2h4_ksfreq.log ***
Making model hessian for cartesian coordinates
Quadratic Steepest Descent - Minimum Search
Optimization point 1
Variable Last Current Next
Gradient Hessian
E(KS-SCF) / Hartree 0.00000000 -78.53188073 0.00000000
HX1 / BOHR 0.00000000 2.31365488 2.33956027
-0.00692581 0.00000000
HY1 / BOHR 0.00000000 1.73174452 1.75305928
-0.01085691 0.00000000
HZ1 / BOHR 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
CX2 / BOHR 0.00000000 1.24573075 1.25795579
-0.00639522 0.00000000
CY2 / BOHR 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
CZ2 / BOHR 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
HX3 / BOHR 0.00000000 -2.31365488 -2.33956027
0.00692581 0.01489501
HY3 / BOHR 0.00000000 1.73174452 1.75305928
-0.01085691 0.02333046
HZ3 / BOHR 0.00000000 0.00000000 0.00000000
0.00000000 0.06005319
CX4 / BOHR 0.00000000 -1.24573075 -1.25795579
0.00639522 0.09014069
CY4 / BOHR 0.00000000 0.00000000 0.00000000
0.00000000 0.14145994
CZ4 / BOHR 0.00000000 0.00000000 0.00000000
0.00000000 0.25285130
HX5 / BOHR 0.00000000 -2.31365488 -2.33956027
0.00692581 0.27031653
HY5 / BOHR 0.00000000 -1.73174452 -1.75305928
0.01085691 0.43016306
HZ5 / BOHR 0.00000000 0.00000000 0.00000000
0.00000000 0.91780353
HX6 / BOHR 0.00000000 2.31365488 2.33956027
-0.00692581 1.25845244
HY6 / BOHR 0.00000000 -1.73174452 -1.75305928
0.01085691 1.72056594
HZ6 / BOHR 0.00000000 0.00000000 0.00000000
0.00000000 2.20590351
Convergence: 0.00000000 (line search) 0.06928589 (total)
CPU FOR INTEGRALS: 0.1 SEC
CPU FOR KS-SCF : 0.5 SEC
CPU FOR FORCES: 0.4 SEC
Optimization point 2
Variable Last Current Next
Gradient Hessian
E(KS-SCF) / Hartree -78.53188073 -78.53295384 0.00000000
HX1 / BOHR 2.31365488 2.33956027 2.34602663
-0.00165184 0.00000000
HY1 / BOHR 1.73174452 1.75305928 1.75979607
-0.00262972 0.00000000
HZ1 / BOHR 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
CX2 / BOHR 1.24573075 1.25795579 1.26026239
0.00026695 0.00000000
CY2 / BOHR 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
CZ2 / BOHR 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
HX3 / BOHR -2.31365488 -2.33956027 -2.34602663
0.00165184 0.01291415
HY3 / BOHR 1.73174452 1.75305928 1.75979607
-0.00262972 0.02014840
HZ3 / BOHR 0.00000000 0.00000000 0.00000000
0.00000000 0.05209299
CX4 / BOHR -1.24573075 -1.25795579 -1.26026239
-0.00026695 0.08136797
CY4 / BOHR 0.00000000 0.00000000 0.00000000
0.00000000 0.12867496
CZ4 / BOHR 0.00000000 0.00000000 0.00000000
0.00000000 0.23325577
HX5 / BOHR -2.31365488 -2.33956027 -2.34602663
0.00165184 0.24648659
HY5 / BOHR -1.73174452 -1.75305928 -1.75979607
0.00262972 0.41149147
HZ5 / BOHR 0.00000000 0.00000000 0.00000000
0.00000000 0.86937182
HX6 / BOHR 2.31365488 2.33956027 2.34602663
-0.00165184 1.20559818
HY6 / BOHR -1.73174452 -1.75305928 -1.75979607
0.00262972 1.62147276
HZ6 / BOHR 0.00000000 0.00000000 0.00000000
0.00000000 2.11142899
Convergence: 0.00000000 (line search) 0.01895874 (total)
CPU FOR INTEGRALS: 0.2 SEC
CPU FOR KS-SCF : 0.5 SEC
CPU FOR FORCES: 0.4 SEC
Optimization point 3
Variable Last Current Next
Gradient Hessian
E(KS-SCF) / Hartree -78.53295384 -78.53301207 0.00000000
HX1 / BOHR 2.33956027 2.34602663 2.34640498
-0.00013522 0.00000000
HY1 / BOHR 1.75305928 1.75979607 1.76021328
-0.00017649 0.00000000
HZ1 / BOHR 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
CX2 / BOHR 1.25795579 1.26026239 1.26019360
0.00040832 0.00000000
CY2 / BOHR 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
CZ2 / BOHR 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
HX3 / BOHR -2.33956027 -2.34602663 -2.34640498
0.00013522 0.01240164
HY3 / BOHR 1.75305928 1.75979607 1.76021328
-0.00017649 0.01933128
HZ3 / BOHR 0.00000000 0.00000000 0.00000000
0.00000000 0.05008615
CX4 / BOHR -1.25795579 -1.26026239 -1.26019360
-0.00040832 0.07914431
CY4 / BOHR 0.00000000 0.00000000 0.00000000
0.00000000 0.12518883
CZ4 / BOHR 0.00000000 0.00000000 0.00000000
0.00000000 0.22827807
HX5 / BOHR -2.33956027 -2.34602663 -2.34640498
0.00013522 0.23979752
HY5 / BOHR -1.75305928 -1.75979607 -1.76021328
0.00017649 0.40616785
HZ5 / BOHR 0.00000000 0.00000000 0.00000000
0.00000000 0.85521834
HX6 / BOHR 2.33956027 2.34602663 2.34640498
-0.00013522 1.18965420
HY6 / BOHR -1.75305928 -1.75979607 -1.76021328
0.00017649 1.59488778
HZ6 / BOHR 0.00000000 0.00000000 0.00000000
0.00000000 2.08941127
Convergence: 0.00000000 (line search) 0.00113061 (total)
Freezing grid
CPU FOR INTEGRALS: 0.1 SEC
CPU FOR KS-SCF : 0.2 SEC
CPU FOR FORCES: 0.4 SEC
Optimization point 4
Variable Last Current Next
Gradient Hessian
E(KS-SCF) / Hartree -78.53301207 -78.53301237 0.00000000
HX1 / BOHR 2.34602663 2.34640498 2.34649608
-0.00002144 0.00000000
HY1 / BOHR 1.75979607 1.76021328 1.76018443
-0.00000227 0.00000000
HZ1 / BOHR 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
CX2 / BOHR 1.26026239 1.26019360 1.26014104
0.00011560 0.00000000
CY2 / BOHR 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
CZ2 / BOHR 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
HX3 / BOHR -2.34602663 -2.34640498 -2.34649608
0.00002144 0.01237397
HY3 / BOHR 1.75979607 1.76021328 1.76018443
-0.00000227 0.01928742
HZ3 / BOHR 0.00000000 0.00000000 0.00000000
0.00000000 0.04999244
CX4 / BOHR -1.26026239 -1.26019360 -1.26014104
-0.00011560 0.07903920
CY4 / BOHR 0.00000000 0.00000000 0.00000000
0.00000000 0.12498023
CZ4 / BOHR 0.00000000 0.00000000 0.00000000
0.00000000 0.22806668
HX5 / BOHR -2.34602663 -2.34640498 -2.34649608
0.00002144 0.23934784
HY5 / BOHR -1.75979607 -1.76021328 -1.76018443
0.00000227 0.40581066
HZ5 / BOHR 0.00000000 0.00000000 0.00000000
0.00000000 0.85429829
HX6 / BOHR 2.34602663 2.34640498 2.34649608
-0.00002144 1.18843483
HY6 / BOHR -1.75979607 -1.76021328 -1.76018443
0.00000227 1.59336368
HZ6 / BOHR 0.00000000 0.00000000 0.00000000
0.00000000 2.08890198
Convergence: 0.00000000 (line search) 0.00020507 (total)
CPU FOR INTEGRALS: 0.1 SEC
CPU FOR KS-SCF : 0.2 SEC
END OF GEOMETRY OPTIMIZATION. TOTAL CPU: 3.5 SEC
ITER. ENERGY(OLD) ENERGY(NEW) DE GRADMAX
GRADNORM GRADRMS STEPMAX STEPLEN STEPRMS
1 -78.53188073 -78.53295384 -0.00107312 0.02674224
0.02729752 0.00227479 0.06216769 0.06928589 0.02828585
2 -78.53295384 -78.53301207 -0.00005822 0.00595577
0.00622242 0.00051854 0.01791410 0.01895874 0.00773987
3 -78.53301207 -78.53301237 -0.00000030 0.00065927
0.00072883 0.00006074 0.00103286 0.00113061 0.00046157
4 -78.53301237 -78.53301238 -0.00000001 0.00016764
0.00016907 0.00001409 0.00018009 0.00020507 0.00008372
Geometry written to block 1 of record 701
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 3.35 600 500 700
960 900 701 950 970 1000 1100
BASINP VAR GEOM
ABASIS SYMINP GEOM ZMAT AOBASIS BASIS S
1400 1410 1200
1210 1080 1600 129 1650 1700 1800
T V H0
H01 AOSYM SMH P2S MOLCAS OPER GRID
2 5 0.31 700 1000 1800
2100 701
GEOM BASIS GRID
RHF GEOM
PROGRAMS * TOTAL OPTG KS-SCF INT
CPU TIMES * 4.21 3.50 0.47 0.15
REAL TIME * 5.31 SEC
DISK USED * 17.12 MB
SF USED * 0.00 MB
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
SETTING E(1) = -78.53301238 AU
SETTING PROG(1) = B3LYP/AUTO
********************************************************************************************************************************
PROGRAM * FREQUENCIES Author: F. Eckert
Using AUTO symmetry option
CALCULATING HARMONIC VIBRATIONAL FREQUENCIES FOR KS-SCF
Numerically approximating hessian using central gradient differences
Total number of displacements: 10
Incrementing variable H1X by +/- 0.010 BOHR
Incrementing variable H1Y by +/- 0.010 BOHR
Incrementing variable H1Z by +/- 0.010 BOHR
Incrementing variable C1X by +/- 0.010 BOHR
Incrementing variable C1Y by +/- 0.010 BOHR
Incrementing variable C1Z by +/- 0.010 BOHR
FREQUENCIES * CALCULATION OF HARMONIC VIBRATIONAL SPECTRA FOR KS-SCF
Permanent Dipole Moment [debye]
1- 3 0.000000 0.000000 0.000000
Dipole Moment Norm 0.0000000 [debye]
Dipole Moment Derivatives [debye/ang]
1 2 3 4
5 6 7 8
1 0.0030519 -0.3661508 0.0000000 -0.0060620
0.0000000 0.0000000 0.0030519 0.3661508
2 -0.2435948 -0.2785845 0.0000000 0.0000000
0.5573248 0.0000000 0.2435948 -0.2785845
3 0.0000000 0.0000000 0.6082008 0.0000000
0.0000000 -1.2164548 0.0000000 0.0000000
9 10 11 12
13 14 15 16
1 0.0000000 -0.0060620 0.0000000 0.0000000
0.0030519 -0.3661508 0.0000000 0.0030519
2 0.0000000 0.0000000 0.5573248 0.0000000
-0.2435948 -0.2785845 0.0000000 0.2435948
3 0.6082008 0.0000000 0.0000000 -1.2164548
0.0000000 0.0000000 0.6082008 0.0000000
17 18
1 0.3661508 0.0000000
2 -0.2785845 0.0000000
3 0.0000000 0.6082008
Imaginary Vibration Wavenumber
Nr [1/cm]
1 2.68
Low Vibration Wavenumber
Nr [1/cm]
1 1.46
2 3.93
3 14.35
4 33.74
5 43.59
Vibration Wavenumber
Nr [1/cm]
1 825.46
2 959.60
3 968.75
4 1057.58
5 1228.20
6 1364.65
7 1444.10
8 1694.98
9 3117.60
10 3134.61
11 3199.26
12 3227.06
FREQUENCIES * CALCULATION OF NORMAL MODES FOR KS-SCF
Atomic Coordinates
Nr Atom Charge X Y Z
1 H 1.00 2.346496080 1.760184431 0.000000000
2 C 6.00 1.260141038 0.000000000 0.000000000
3 H 1.00 -2.346496080 1.760184431 0.000000000
4 C 6.00 -1.260141038 0.000000000 0.000000000
5 H 1.00 -2.346496080 -1.760184431 0.000000000
6 H 1.00 2.346496080 -1.760184431 0.000000000
Frequencies dumped to record 5400.2
Gradient norm at reference geometry: 0.12107D-03
Normal Modes
1 2 3
4 5
Wavenumbers [cm-1] 825.46 959.60 968.75
1057.58 1228.20
Intensities [km/mol] 0.60 0.00 72.45
0.00 0.00
Intensities [relative] 0.83 0.00 100.00
0.00 0.00
H1X -0.43079 0.00000 0.00000
0.00000 0.37715
H1Y 0.23108 0.00000 0.00000
0.00000 -0.11584
H1Z 0.00000 -0.39616 0.46091
0.49803 0.00000
C1X -0.00001 0.00000 0.00000
0.00000 0.00000
C1Y -0.03878 0.00000 0.00000
0.00000 0.12450
C1Z 0.00000 0.12360 -0.07736
0.00000 0.00000
H2X 0.43090 0.00000 0.00000
0.00000 0.37714
H2Y 0.23113 0.00000 0.00000
0.00000 0.11585
H2Z 0.00000 0.39629 0.46080
-0.49803 0.00000
C2X -0.00001 0.00000 0.00000
0.00000 0.00001
C2Y -0.03881 0.00000 0.00000
0.00000 -0.12449
C2Z 0.00000 -0.12362 -0.07733
0.00000 0.00000
H3X -0.43091 0.00000 0.00000
0.00000 -0.37710
H3Y 0.23113 0.00000 0.00000
0.00000 0.11584
H3Z 0.00000 0.39629 0.46080
0.49803 0.00000
H4X 0.43086 0.00000 0.00000
0.00000 -0.37730
H4Y 0.23114 0.00000 0.00000
0.00000 -0.11594
H4Z 0.00000 -0.39616 0.46091
-0.49803 0.00000
6 7 8
9 10
Wavenumbers [cm-1] 1364.65 1444.10 1694.98
3117.60 3134.61
Intensities [km/mol] 0.00 6.58 0.00
15.90 0.00
Intensities [relative] 0.00 9.09 0.00
21.95 0.00
H1X -0.41914 0.38997 -0.11110
0.24599 0.24490
H1Y 0.18741 -0.26576 0.20455
0.42148 0.41355
H1Z 0.00000 0.00000 0.00000
0.00000 0.00000
C1X -0.07903 -0.06541 0.18037
-0.04128 -0.05338
C1Y -0.00001 0.00001 0.00000
-0.00002 -0.00002
C1Z 0.00000 0.00000 0.00000
0.00000 0.00000
H2X 0.41924 0.38969 0.11108
0.24578 -0.24500
H2Y 0.18753 0.26564 0.20454
-0.42110 0.41371
H2Z 0.00000 0.00000 0.00000
0.00000 0.00000
C2X 0.07898 -0.06545 -0.18038
-0.04124 0.05341
C2Y 0.00001 -0.00001 0.00000
0.00000 0.00000
C2Z 0.00000 0.00000 0.00000
0.00000 0.00000
H3X 0.41930 0.38966 0.11109
0.24576 -0.24503
H3Y -0.18754 -0.26563 -0.20454
0.42108 -0.41375
H3Z 0.00000 0.00000 0.00000
0.00000 0.00000
H4X -0.41899 0.38985 -0.11107
0.24589 0.24477
H4Y -0.18735 0.26571 -0.20453
-0.42129 -0.41332
H4Z 0.00000 0.00000 0.00000
0.00000 0.00000
11 12
Wavenumbers [cm-1] 3199.26 3227.06
Intensities [km/mol] 0.00 24.56
Intensities [relative] 0.00 33.89
H1X 0.25158 0.24958
H1Y 0.39900 0.39841
H1Z 0.00000 0.00000
C1X 0.00001 0.00001
C1Y -0.06562 -0.06688
C1Z 0.00000 0.00000
H2X 0.25142 -0.24990
H2Y -0.39872 0.39890
H2Z 0.00000 0.00000
C2X 0.00000 0.00000
C2Y 0.06555 -0.06695
C2Z 0.00000 0.00000
H3X -0.25140 0.24991
H3Y -0.39869 0.39892
H3Z 0.00000 0.00000
H4X -0.25173 -0.24970
H4Y 0.39924 0.39859
H4Z 0.00000 0.00000
Normal Modes of imaginary frequencies
1
Wavenumbers [cm-1] 2.68
Intensities [km/mol] 0.00
Intensities [relative] 0.00
H1X 0.13974
H1Y 0.12773
H1Z 0.00000
C1X 0.14414
C1Y 0.12502
C1Z 0.00000
H2X 0.13977
H2Y 0.11604
H2Z 0.00000
C2X 0.14414
C2Y 0.11873
C2Z 0.00000
H3X 0.14854
H3Y 0.11601
H3Z 0.00000
H4X 0.14856
H4Y 0.12774
H4Z 0.00000
Normal Modes of low/zero frequencies
1 2 3
4 5
Wavenumbers [cm-1] 1.46 3.93 14.35
33.74 43.59
Intensities [km/mol] 0.00 0.00 0.00
0.00 0.00
Intensities [relative] 0.00 0.00 0.00
0.00 0.00
H1X 0.00000 -0.12270 0.00000
0.20869 0.00000
H1Y 0.00000 0.14521 0.00000
-0.27149 0.00000
H1Z 0.19233 0.00000 -0.29949
0.00000 0.49803
C1X 0.00000 -0.12191 0.00000
0.00261 0.00000
C1Y 0.00000 0.14472 0.00000
-0.14456 0.00000
C1Z 0.19069 0.00000 -0.16009
0.00000 0.00000
H2X 0.00000 -0.12271 0.00000
0.20873 0.00000
H2Y 0.00000 0.14310 0.00000
0.27781 0.00000
H2Z 0.18524 0.00000 0.30392
0.00000 0.49803
C2X 0.00000 -0.12191 0.00000
0.00261 0.00000
C2Y 0.00000 0.14360 0.00000
0.15085 0.00000
C2Z 0.18688 0.00000 0.16453
0.00000 0.00000
H3X 0.00000 -0.12114 0.00000
-0.20351 0.00000
H3Y 0.00000 0.14313 0.00000
0.27781 0.00000
H3Z 0.18524 0.00000 0.30392
0.00000 -0.49803
H4X 0.00000 -0.12111 0.00000
-0.20352 0.00000
H4Y 0.00000 0.14521 0.00000
-0.27152 0.00000
H4Z 0.19233 0.00000 -0.29949
0.00000 -0.49803
FREQUENCIES * CALCULATION OF THERMODYNAMICAL PROPERTIES
Temperature 298.150 [K] Pressure 1.00000 [atm]
Atom 1: H Mass 1.00794
Atom 2: C Mass 12.01100
Atom 3: H Mass 1.00794
Atom 4: C Mass 12.01100
Atom 5: H Mass 1.00794
Atom 6: H Mass 1.00794
Molecular Mass: 28.05376 [a.u.]
Moments of Inertia 72.83631 60.34491 12.49140 [a.u.]
Point Group D2H Order of principal axis 2
Rotational Symmetry factor 4.0
Rotational Temperatures 1.18913 1.43528 6.93374 [K]
Rotational Constants 24.77766 29.90664 144.47652 [GHz]
WARNING: 1 Imaginary Frequencies ignored.
Vibrational Temperatures [K] 1187.65 1380.64 1393.80 1521.61 1767.09
1963.42 2077.72 2438.68 4485.51 4509.98
4603.00 4643.00
Zero-Point vibrational Energy 132.916 [kJ/Mol]
31.768 [kcal/Mol]
Electronic Energy at 0 [K]: -78.533012 [H]
Electronic Energy + Zero-Point correction: -78.482387 [H]
Electronic Energy at 298.150 [K]: -78.479337 [H]
Enthalpy H at 298.150 [K]: -78.478393 [H]
Free Enthalpy G at 298.150 [K]: -78.503279 [H]
Partition Function Z log10(Z) ln(Z)
Electronic 0.100000D+01 0.000000 0.000000
Translation 0.584059D+07 6.766457 15.580343
Rotation 0.663131D+03 2.821599 6.496972
Vibration 0.105057D+01 0.021425 0.049333
Total 0.406894D+10 9.609481 22.077315
H(T)-H(0) Cv S
[kJ/Mol] [J/Mol K] [J/Mol K]
Electronic 0.000 0.000 0.000
Translation 3.718 12.472 150.329
Rotation 3.718 12.472 66.491
Vibration 133.487 9.203 2.324
Total 140.924 34.146 219.144
H(T)-H(0) Cv S
[kcal/Mol] [cal/Mol K] [cal/Mol K]
Electronic 0.000 0.000 0.000
Translation 0.889 2.981 35.930
Rotation 0.889 2.981 15.892
Vibration 31.904 2.199 0.556
Total 33.682 8.161 52.377
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 3.64 600 701 500
960 900 950 970 1000 1100 1400
BASINP GEOM VAR
ABASIS SYMINP ZMAT AOBASIS BASIS S T
1410 1200 1210
1080 1600 129 1650 1700 1800 0
V H0 H01
AOSYM SMH P2S MOLCAS OPER GRID
2 9 0.79 700 1000 1800
2100 701 1800(1) 702 5300 5400
GEOM BASIS GRID
RHF GEOM GRID GEOM HESS FREQ
PROGRAMS * TOTAL FREQ OPTG KS-SCF INT
CPU TIMES * 48.58 44.37 3.50 0.47 0.15
REAL TIME * 51.47 SEC
DISK USED * 24.91 MB
SF USED * 0.01 MB
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
SETTING ZP(1) = 0.05062508 HARTREE
SETTING H(1) = -78.47839318 HARTREE
SETTING G(1) = -78.50327907 HARTREE
E / AU = -78.53301238
ZP / HARTREE = 0.05062508
H / HARTREE = -78.47839318
G / HARTREE = -78.50327907
Density functional group B3LYP=B88+S+LYP+VWN
Functional: B88(Becke gradient-corrected exchange energy (1988))
Gradient terms: 1
Functional: S(Slater-Dirac exchange energy)
Gradient terms: 0
Functional: LYP(Lee-Yang-Parr gradient-corrected correlation energ)
Gradient terms: 1
Functional: VWN(Vosko-Wilk-Nusair correlation energy)
Gradient terms: 0
Exact exchange will be calculated, factor: 0.2000
Functional: B88 Factor: 0.7200
Functional: S Factor: 0.0800
Functional: LYP Factor: 0.8100
Functional: VWN Factor: 0.1900
79446 words reserved for DFT integration
PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W.
Meyer, H.-J. Werner, P.J. Knowles, 1993
NUMBER OF ELECTRONS: 8+ 8- SPACE SYMMETRY=1 SPIN
SYMMETRY=Singlet
CONVERGENCE THRESHOLDS: 1.00E-07 (Density) 1.00E-09 (Energy)
MAX. NUMBER OF ITERATIONS: 60
INTERPOLATION TYPE: DIIS
INTERPOLATION STEPS: 2 (START) 1 (STEP)
LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN)
Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1)
Molecular orbital dump at record 2101.2
ITERATION DDIFF GRAD ENERGY 2-EL.EN.
DIPOLE MOMENTS DIIS
1 0.000D+00 0.000D+00 -78.53304605 136.241382
0.000000 0.000000 0.000000 0
2 0.000D+00 0.183D-08 -78.53304605 136.241382
0.000000 0.000000 0.000000 0
Final occupancy: 3 2 1 1 1 0 0 0
!RKS STATE 1.1 ENERGY -78.53304605
Nuclear energy 33.20250984
One-electron energy -169.97380489
Two-electron energy 68.12069117
SCF exchange energy -11.72496974 Factor=0.2000
Density functional -9.88244218
B88=-11.73600987 S=-10.52476865 LYP= -0.49756148 VWN= -0.98688832
Virial quotient -1.00835512
!RKS STATE 1.1 DIPOLE MOMENTS: 0.00000000 0.00000000 0.00000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 3.64 600 701 500
960 900 950 970 1000 1100 1400
BASINP GEOM VAR
ABASIS SYMINP ZMAT AOBASIS BASIS S T
1410 1200 1210
1080 1600 129 1650 1700 1800 0
V H0 H01
AOSYM SMH P2S MOLCAS OPER GRID
2 10 0.82 700 1000 1800
2100 701 1800(1) 702 5300 5400 2101
GEOM BASIS GRID
RHF GEOM GRID GEOM HESS FREQ RHF
PROGRAMS * TOTAL KS-SCF FREQ OPTG KS-SCF INT
CPU TIMES * 48.93 0.35 44.37 3.50 0.47 0.15
REAL TIME * 51.83 SEC
DISK USED * 24.91 MB
SF USED * 0.01 MB
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
SETTING E(2) = -78.53304605 AU
SETTING PROG(2) = B3LYP/NOSYM
********************************************************************************************************************************
PROGRAM * FREQUENCIES Author: F. Eckert
Using no symmetry
CALCULATING HARMONIC VIBRATIONAL FREQUENCIES FOR KS-SCF
--
Shenggang Li
Shelby Hall L103A
Department of Chemistry
University of Alabama
Tuscaloosa, AL 35487-0336
Office: 205-348-4906
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